4-[4-tert-butyl-7-[2-(5-fluoro-2-morpholin-4-yl-1,3-benzothiazol-4-yl)-2-methylpropyl]-1,3-benzothiazol-2-yl]morpholine

C30H37FN4O2S2 — CID 170275973

IUPAC4-[4-tert-butyl-7-[2-(5-fluoro-2-morpholin-4-yl-1,3-benzothiazol-4-yl)-2-methylpropyl]-1,3-benzothiazol-2-yl]morpholine
SMILESCC(C)(C)c1ccc(CC(C)(C)c2c(F)ccc3sc(N4CCOCC4)nc23)c2sc(N3CCOCC3)nc12
InChIInChI=1S/C30H37FN4O2S2/c1-29(2,3)20-7-6-19(26-24(20)32-28(39-26)35-12-16-37-17-13-35)18-30(4,5)23-21(31)8-9-22-25(23)33-27(38-22)34-10-14-36-15-11-34/h6-9H,10-18H2,1-5H3
InChIKeyKGICXIXYVLKZSU-UHFFFAOYSA-N
MW568.78 g/mol
LogP6.54
Rot. Bonds5

About 4-[4-tert-butyl-7-[2-(5-fluoro-2-morpholin-4-yl-1,3-benzothiazol-4-yl)-2-methylpropyl]-1,3-benzothiazol-2-yl]morpholine

4-[4-tert-butyl-7-[2-(5-fluoro-2-morpholin-4-yl-1,3-benzothiazol-4-yl)-2-methylpropyl]-1,3-benzothiazol-2-yl]morpholine (PubChem CID 170275973) has the molecular formula C30H37FN4O2S2 and a molecular weight of 568.78 g/mol. Its IUPAC name is 4-[4-tert-butyl-7-[2-(5-fluoro-2-morpholin-4-yl-1,3-benzothiazol-4-yl)-2-methylpropyl]-1,3-benzothiazol-2-yl]morpholine.

Molecular Properties

Compound Name4-[4-tert-butyl-7-[2-(5-fluoro-2-morpholin-4-yl-1,3-benzothiazol-4-yl)-2-methylpropyl]-1,3-benzothiazol-2-yl]morpholine
PubChem CID170275973
Molecular FormulaC30H37FN4O2S2
Molecular Weight568.78 g/mol
Exact Mass568.23
IUPAC Name4-[4-tert-butyl-7-[2-(5-fluoro-2-morpholin-4-yl-1,3-benzothiazol-4-yl)-2-methylpropyl]-1,3-benzothiazol-2-yl]morpholine
SMILESCC(C)(C)c1ccc(CC(C)(C)c2c(F)ccc3sc(N4CCOCC4)nc23)c2sc(N3CCOCC3)nc12
InChIInChI=1S/C30H37FN4O2S2/c1-29(2,3)20-7-6-19(26-24(20)32-28(39-26)35-12-16-37-17-13-35)18-30(4,5)23-21(31)8-9-22-25(23)33-27(38-22)34-10-14-36-15-11-34/h6-9H,10-18H2,1-5H3
InChIKeyKGICXIXYVLKZSU-UHFFFAOYSA-N
XLogP6.54
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.78
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-tert-butyl-7-[2-(5-fluoro-2-morpholin-4-yl-1,3-benzothiazol-4-yl)-2-methylpropyl]-1,3-benzothiazol-2-yl]morpholine?
The IUPAC name of 4-[4-tert-butyl-7-[2-(5-fluoro-2-morpholin-4-yl-1,3-benzothiazol-4-yl)-2-methylpropyl]-1,3-benzothiazol-2-yl]morpholine (CID 170275973) is 4-[4-tert-butyl-7-[2-(5-fluoro-2-morpholin-4-yl-1,3-benzothiazol-4-yl)-2-methylpropyl]-1,3-benzothiazol-2-yl]morpholine.
What is the SMILES notation for 4-[4-tert-butyl-7-[2-(5-fluoro-2-morpholin-4-yl-1,3-benzothiazol-4-yl)-2-methylpropyl]-1,3-benzothiazol-2-yl]morpholine?
The canonical SMILES for 4-[4-tert-butyl-7-[2-(5-fluoro-2-morpholin-4-yl-1,3-benzothiazol-4-yl)-2-methylpropyl]-1,3-benzothiazol-2-yl]morpholine is CC(C)(C)c1ccc(CC(C)(C)c2c(F)ccc3sc(N4CCOCC4)nc23)c2sc(N3CCOCC3)nc12.
What is the InChIKey of 4-[4-tert-butyl-7-[2-(5-fluoro-2-morpholin-4-yl-1,3-benzothiazol-4-yl)-2-methylpropyl]-1,3-benzothiazol-2-yl]morpholine?
The InChIKey is KGICXIXYVLKZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN4O2S2/c1-29(2,3)20-7-6-19(26-24(20)32-28(39-26)35-12-16-37-17-13-35)18-30(4,5)23-21(31)8-9-22-25(23)33-27(38-22)34-10-14-36-15-11-34/h6-9H,10-18H2,1-5H3.
What are the key properties of 4-[4-tert-butyl-7-[2-(5-fluoro-2-morpholin-4-yl-1,3-benzothiazol-4-yl)-2-methylpropyl]-1,3-benzothiazol-2-yl]morpholine?
4-[4-tert-butyl-7-[2-(5-fluoro-2-morpholin-4-yl-1,3-benzothiazol-4-yl)-2-methylpropyl]-1,3-benzothiazol-2-yl]morpholine has a molecular weight of 568.78 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-tert-butyl-7-[2-(5-fluoro-2-morpholin-4-yl-1,3-benzothiazol-4-yl)-2-methylpropyl]-1,3-benzothiazol-2-yl]morpholine is sourced from PubChem (CID 170275973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).